Information card for entry 2231931

Structure parameters

• Chemical name: 2,2'-Bipyrimidine-1,1'-diium bis(triiodide)‒2,2'-bipyrimidine‒water (1/2/2)
• Formula: C24 H24 I6 N12 O2
• Calculated formula: C24 H24 I6 N12 O2
• SMILES: c1[nH+]c(c2[nH+]cccn2)ncc1.c1ccnc(n1)c1ncccn1.c1nc(ncc1)c1ncccn1.[I-](I)I.[I-](I)I.O.O
• Title of publication: 2,2'-Bipyrimidine-1,1'-diium bis(triiodide)‒2,2'-bipyrimidine‒water (1/2/2)
• Authors of publication: Ha, Kwang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2558
• a: 8.964 ± 0.002 Å
• b: 9.013 ± 0.002 Å
• c: 12.112 ± 0.003 Å
• α: 77.265 ± 0.005°
• β: 76.881 ± 0.005°
• γ: 76.287 ± 0.004°
• Cell volume: 911.4 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.306
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes